التفاصيل البيبلوغرافية
| العنوان: |
Thermal Transport in Polyethylene: The Effect of Force Fields and Crystallinity |
| المؤلفون: |
Sandra Sæther (11026518), Merete Falck (4417462), Zhiliang Zhang (1473523), Anders Lervik (7309403), Jianying He (163041) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biophysics, Medicine, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, model semi-crystalline polyethylene, study heat transfer properties, all-atom force fields, united-atom force field results, model PE, heat transfer properties |
| الوصف: |
In this article, we study the local structure and heat transfer properties (thermal conductivity and interfacial conductance) in model semi-crystalline polyethylene (PE) by non-equilibrium molecular dynamics. We compare three different force fields with different levels of detail (all-atom, all-atom with constraints, and united-atom) and find that the structure of the model PE is significantly influenced by the choice of force field. The united-atom force field results in a reduced overall crystallinity and an over-idealized organization of the polymer chains, compared to the all-atom force fields. We find that thermal transport properties are not greatly influenced when structural effects are taken into consideration, and our results suggest that united-atom models can be used to study heat transfer properties of model PE, with decreased computational cost. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Thermal_Transport_in_Polyethylene_The_Effect_of_Force_Fields_and_Crystallinity/14847219 |
| DOI: |
10.1021/acs.macromol.1c00633.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.macromol.1c00633.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.BF18E7CA |
| قاعدة البيانات: |
BASE |